Single-atom vs. single-superatom as catalysts for ammonia production

Chem Commun (Camb). 2025 Jan 15. doi: 10.1039/d4cc04862h. Online ahead of print.

Abstract

A new class of single-superatom catalyst (TiO, ZrO, and WC) supported on graphene is shown to outperform the stability and activity of their corresponding single-atom catalysts (Ni, Pd and Pt) for the electrochemical nitrogen reduction reaction. The results based on density functional theory point to a paradigm shift in catalyst design.